N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide

C27H30N6O6 — CID 46247482

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide (PubChem CID 46247482) has the molecular formula C27H30N6O6 and a molecular weight of 534.57 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide
• PubChem CID: 46247482
• Molecular Formula: C27H30N6O6
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.22
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide
• SMILES: COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(CC(=O)Nc3cc(C)[nH]n3)c2=O)cc1OC
• InChI: InChI=1S/C27H30N6O6/c1-17-14-23(31-30-17)29-25(35)16-33-20-7-5-4-6-19(20)26(36)32(27(33)37)13-11-24(34)28-12-10-18-8-9-21(38-2)22(15-18)39-3/h4-9,14-15H,10-13,16H2,1-3H3,(H,28,34)(H2,29,30,31,35)
• InChIKey: KTDQPKYLJMTFSJ-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 149.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide (CID 46247482) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide is COc1ccc(CCNC(=O)CCn2c(=O)c3ccccc3n(CC(=O)Nc3cc(C)[nH]n3)c2=O)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide?

The InChIKey is KTDQPKYLJMTFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O6/c1-17-14-23(31-30-17)29-25(35)16-33-20-7-5-4-6-19(20)26(36)32(27(33)37)13-11-24(34)28-12-10-18-8-9-21(38-2)22(15-18)39-3/h4-9,14-15H,10-13,16H2,1-3H3,(H,28,34)(H2,29,30,31,35).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide has a molecular weight of 534.57 g/mol, XLogP of 1.60, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]propanamide is sourced from PubChem (CID 46247482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).